data_25704 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25704 _Entry.Title ; Solution NMR structure of the lasso peptide chaxapeptin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-14 _Entry.Accession_date 2015-07-14 _Entry.Last_release_date 2015-09-30 _Entry.Original_release_date 2015-09-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Somayah Elsayed . S. . . 25704 2 Franziska Trusch . . . . 25704 3 Hai Deng . . . . 25704 4 Andrea Raab . . . . 25704 5 Ivan Prokes . . . . 25704 6 Kanungnid Busarakam . . . . 25704 7 Juan Asenjo . A. . . 25704 8 Barbara Andrews . A. . . 25704 9 Pieter 'van West' . . . . 25704 10 Alan Bull . T. . . 25704 11 Micheael Goodfellow . . . . 25704 12 Yu Yi . . . . 25704 13 Rainer Ebel . . . . 25704 14 Marcel Jaspars . . . . 25704 15 Mostafa Rateb . E. . . 25704 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25704 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Lasso peptide' . 25704 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25704 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 79 25704 '15N chemical shifts' 16 25704 '1H chemical shifts' 107 25704 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-08-09 2015-07-14 update BMRB 'update entry citation' 25704 1 . . 2015-09-30 2015-07-14 original author 'original release' 25704 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N5C 'BMRB Entry Tracking System' 25704 stop_ save_ ############### # Citations # ############### save_chaxapeptin_citation _Citation.Sf_category citations _Citation.Sf_framecode chaxapeptin_citation _Citation.Entry_ID 25704 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26402731 _Citation.Full_citation . _Citation.Title ; Chaxapeptin, a lasso peptide from the extremotolerant Streptomyces leeuwenhokii strain C58 from the hyper-arid Atacama Desert ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Org. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 80 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 10252 _Citation.Page_last 10260 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Somayah Elsayed . S. . . 25704 1 2 Franziska Trusch . . . . 25704 1 3 Hai Deng . . . . 25704 1 4 Andrea Raab . . . . 25704 1 5 Ivan Prokes . . . . 25704 1 6 Kanungnid Busarakam . . . . 25704 1 7 Juan Asenjo . A. . . 25704 1 8 Barbara Andrews . A. . . 25704 1 9 Pieter 'van West' . . . . 25704 1 10 Alan Bull . T. . . 25704 1 11 Micheael Goodfellow . . . . 25704 1 12 Yu Yi . . . . 25704 1 13 Rainer Ebel . . . . 25704 1 14 Marcel Jaspars . . . . 25704 1 15 Mostafa Rateb . E. . . 25704 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25704 _Assembly.ID 1 _Assembly.Name 'lasso peptide chaxapeptin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25704 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25704 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name chaxapeptin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GFGSKPLDSFGLNFF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1633.839 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 25704 1 2 2 PHE . 25704 1 3 3 GLY . 25704 1 4 4 SER . 25704 1 5 5 LYS . 25704 1 6 6 PRO . 25704 1 7 7 LEU . 25704 1 8 8 ASP . 25704 1 9 9 SER . 25704 1 10 10 PHE . 25704 1 11 11 GLY . 25704 1 12 12 LEU . 25704 1 13 13 ASN . 25704 1 14 14 PHE . 25704 1 15 15 PHE . 25704 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25704 1 . PHE 2 2 25704 1 . GLY 3 3 25704 1 . SER 4 4 25704 1 . LYS 5 5 25704 1 . PRO 6 6 25704 1 . LEU 7 7 25704 1 . ASP 8 8 25704 1 . SER 9 9 25704 1 . PHE 10 10 25704 1 . GLY 11 11 25704 1 . LEU 12 12 25704 1 . ASN 13 13 25704 1 . PHE 14 14 25704 1 . PHE 15 15 25704 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25704 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 1437453 organism . 'Streptomyces leeuwenhokii' 'high GC Gram+' . . Bacteria . Streptomyces leeuwenhokii C58 . . . . . . . . . . . 'Isolate from hyper-arid Atacama Desert' 25704 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25704 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'purified from the natural source' 'Streptomyces leeuwenhokii' . . . Streptomyces leeuwenhokii C58 . . . . . - . . . 25704 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_chaxapeptin _Sample.Sf_category sample _Sample.Sf_framecode chaxapeptin _Sample.Entry_ID 25704 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 chaxapeptin 'natural abundance' . . 1 $entity . . 4 . . mM . . . . 25704 1 2 DMSO 'natural abundance' . . . . . . . . . mM . . . . 25704 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_chaxapeptin _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_chaxapeptin _Sample_condition_list.Entry_ID 25704 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1013 . bar 25704 1 temperature 298 . K 25704 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25704 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25704 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25704 1 stop_ save_ save_WhatIF _Software.Sf_category software _Software.Sf_framecode WhatIF _Software.Entry_ID 25704 _Software.ID 2 _Software.Name WhatIF _Software.Version 11.12.31 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Vriend . . 25704 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25704 2 refinement 25704 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25704 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'University of Warwick' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25704 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'University of Aberdeen' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25704 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 'University of Warwick' . . 25704 1 2 spectrometer_2 Varian VNMRS . 600 'University of Aberdeen' . . 25704 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25704 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 2 '1D 13C' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 3 '1D DEPTQ' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 7 '2D HMBC' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $chaxapeptin isotropic . . 1 $conditions_chaxapeptin . . . . . . . . . . . . . . . . . . . . . 25704 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_IUPAC_referenced _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode IUPAC_referenced _Chem_shift_reference.Entry_ID 25704 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25704 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25704 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25704 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chaxapeptin_assignment _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chaxapeptin_assignment _Assigned_chem_shift_list.Entry_ID 25704 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_chaxapeptin _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $IUPAC_referenced _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 25704 1 2 '1D 13C' . . . 25704 1 3 '1D DEPTQ' . . . 25704 1 4 '2D 1H-15N HSQC' . . . 25704 1 5 '2D 1H-1H COSY' . . . 25704 1 6 '2D 1H-1H TOCSY' . . . 25704 1 7 '2D HMBC' . . . 25704 1 8 '2D 1H-1H NOESY' . . . 25704 1 9 '3D 1H-15N TOCSY' . . . 25704 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.940 0.020 . 2 . . . A 1 GLY HA2 . 25704 1 2 . 1 1 1 1 GLY HA3 H 1 3.250 0.020 . 2 . . . A 1 GLY HA3 . 25704 1 3 . 1 1 1 1 GLY H H 1 9.230 0.020 . 1 . . . A 1 GLY H1 . 25704 1 4 . 1 1 1 1 GLY C C 13 169.860 0.400 . 1 . . . A 1 GLY C . 25704 1 5 . 1 1 1 1 GLY CA C 13 44.250 0.400 . 1 . . . A 1 GLY CA . 25704 1 6 . 1 1 1 1 GLY N N 15 113.930 0.400 . 1 . . . A 1 GLY N . 25704 1 7 . 1 1 2 2 PHE H H 1 8.550 0.020 . 1 . . . A 2 PHE H . 25704 1 8 . 1 1 2 2 PHE HA H 1 3.770 0.020 . 1 . . . A 2 PHE HA . 25704 1 9 . 1 1 2 2 PHE HB2 H 1 3.330 0.020 . 2 . . . A 2 PHE HB2 . 25704 1 10 . 1 1 2 2 PHE HB3 H 1 3.330 0.020 . 2 . . . A 2 PHE HB3 . 25704 1 11 . 1 1 2 2 PHE HD1 H 1 7.040 0.020 . 1 . . . A 2 PHE HD1 . 25704 1 12 . 1 1 2 2 PHE HD2 H 1 7.040 0.020 . 1 . . . A 2 PHE HD2 . 25704 1 13 . 1 1 2 2 PHE HE1 H 1 7.270 0.020 . 1 . . . A 2 PHE HE1 . 25704 1 14 . 1 1 2 2 PHE HE2 H 1 7.270 0.020 . 1 . . . A 2 PHE HE2 . 25704 1 15 . 1 1 2 2 PHE HZ H 1 7.160 0.020 . 1 . . . A 2 PHE HZ . 25704 1 16 . 1 1 2 2 PHE C C 13 170.630 0.400 . 1 . . . A 2 PHE C . 25704 1 17 . 1 1 2 2 PHE CA C 13 56.730 0.400 . 1 . . . A 2 PHE CA . 25704 1 18 . 1 1 2 2 PHE CB C 13 33.800 0.400 . 1 . . . A 2 PHE CB . 25704 1 19 . 1 1 2 2 PHE CG C 13 139.440 0.400 . 1 . . . A 2 PHE CG . 25704 1 20 . 1 1 2 2 PHE CD1 C 13 128.970 0.400 . 1 . . . A 2 PHE CD1 . 25704 1 21 . 1 1 2 2 PHE CD2 C 13 128.970 0.400 . 1 . . . A 2 PHE CD2 . 25704 1 22 . 1 1 2 2 PHE CE1 C 13 128.300 0.400 . 1 . . . A 2 PHE CE1 . 25704 1 23 . 1 1 2 2 PHE CE2 C 13 128.300 0.400 . 1 . . . A 2 PHE CE2 . 25704 1 24 . 1 1 2 2 PHE CZ C 13 126.120 0.400 . 1 . . . A 2 PHE CZ . 25704 1 25 . 1 1 2 2 PHE N N 15 108.900 0.400 . 1 . . . A 2 PHE N . 25704 1 26 . 1 1 3 3 GLY H H 1 7.740 0.020 . 1 . . . A 3 GLY H . 25704 1 27 . 1 1 3 3 GLY HA2 H 1 4.290 0.020 . 2 . . . A 3 GLY HA2 . 25704 1 28 . 1 1 3 3 GLY HA3 H 1 3.070 0.020 . 2 . . . A 3 GLY HA3 . 25704 1 29 . 1 1 3 3 GLY C C 13 167.560 0.400 . 1 . . . A 3 GLY C . 25704 1 30 . 1 1 3 3 GLY CA C 13 43.630 0.400 . 1 . . . A 3 GLY CA . 25704 1 31 . 1 1 3 3 GLY N N 15 103.960 0.400 . 1 . . . A 3 GLY N . 25704 1 32 . 1 1 4 4 SER H H 1 7.410 0.020 . 1 . . . A 4 SER H . 25704 1 33 . 1 1 4 4 SER HA H 1 4.410 0.020 . 1 . . . A 4 SER HA . 25704 1 34 . 1 1 4 4 SER HB2 H 1 3.700 0.020 . 2 . . . A 4 SER HB2 . 25704 1 35 . 1 1 4 4 SER HB3 H 1 3.520 0.020 . 2 . . . A 4 SER HB3 . 25704 1 36 . 1 1 4 4 SER HG H 1 4.860 0.020 . 1 . . . A 4 SER HG . 25704 1 37 . 1 1 4 4 SER C C 13 169.300 0.400 . 1 . . . A 4 SER C . 25704 1 38 . 1 1 4 4 SER CA C 13 55.710 0.400 . 1 . . . A 4 SER CA . 25704 1 39 . 1 1 4 4 SER CB C 13 62.800 0.400 . 1 . . . A 4 SER CB . 25704 1 40 . 1 1 4 4 SER N N 15 112.710 0.400 . 1 . . . A 4 SER N . 25704 1 41 . 1 1 5 5 LYS H H 1 8.720 0.020 . 1 . . . A 5 LYS H . 25704 1 42 . 1 1 5 5 LYS HA H 1 4.910 0.020 . 1 . . . A 5 LYS HA . 25704 1 43 . 1 1 5 5 LYS HB2 H 1 1.630 0.020 . 2 . . . A 5 LYS HB2 . 25704 1 44 . 1 1 5 5 LYS HB3 H 1 1.490 0.020 . 2 . . . A 5 LYS HB3 . 25704 1 45 . 1 1 5 5 LYS HG2 H 1 1.310 0.020 . 2 . . . A 5 LYS HG2 . 25704 1 46 . 1 1 5 5 LYS HG3 H 1 1.220 0.020 . 2 . . . A 5 LYS HG3 . 25704 1 47 . 1 1 5 5 LYS HD2 H 1 1.490 0.020 . 2 . . . A 5 LYS HD2 . 25704 1 48 . 1 1 5 5 LYS HD3 H 1 1.230 0.020 . 2 . . . A 5 LYS HD3 . 25704 1 49 . 1 1 5 5 LYS HE2 H 1 2.750 0.020 . 2 . . . A 5 LYS HE2 . 25704 1 50 . 1 1 5 5 LYS HE3 H 1 2.600 0.020 . 2 . . . A 5 LYS HE3 . 25704 1 51 . 1 1 5 5 LYS HZ1 H 1 8.220 0.020 . 1 . . . A 5 LYS HZ1 . 25704 1 52 . 1 1 5 5 LYS HZ2 H 1 4.810 0.020 . 1 . . . A 5 LYS HZ2 . 25704 1 53 . 1 1 5 5 LYS HZ3 H 1 8.220 0.020 . 1 . . . A 5 LYS HZ3 . 25704 1 54 . 1 1 5 5 LYS C C 13 171.240 0.400 . 1 . . . A 5 LYS C . 25704 1 55 . 1 1 5 5 LYS CA C 13 49.500 0.400 . 1 . . . A 5 LYS CA . 25704 1 56 . 1 1 5 5 LYS CB C 13 32.550 0.400 . 1 . . . A 5 LYS CB . 25704 1 57 . 1 1 5 5 LYS CG C 13 19.910 0.400 . 1 . . . A 5 LYS CG . 25704 1 58 . 1 1 5 5 LYS CD C 13 26.400 0.400 . 1 . . . A 5 LYS CD . 25704 1 59 . 1 1 5 5 LYS CE C 13 37.940 0.400 . 1 . . . A 5 LYS CE . 25704 1 60 . 1 1 5 5 LYS N N 15 121.230 0.400 . 1 . . . A 5 LYS N . 25704 1 61 . 1 1 5 5 LYS NZ N 15 115.260 0.400 . 1 . . . A 5 LYS NZ . 25704 1 62 . 1 1 6 6 PRO HA H 1 4.170 0.020 . 1 . . . A 6 PRO HA . 25704 1 63 . 1 1 6 6 PRO HB2 H 1 2.140 0.020 . 2 . . . A 6 PRO HB2 . 25704 1 64 . 1 1 6 6 PRO HB3 H 1 1.880 0.020 . 2 . . . A 6 PRO HB3 . 25704 1 65 . 1 1 6 6 PRO HG2 H 1 2.150 0.020 . 2 . . . A 6 PRO HG2 . 25704 1 66 . 1 1 6 6 PRO HG3 H 1 1.810 0.020 . 2 . . . A 6 PRO HG3 . 25704 1 67 . 1 1 6 6 PRO HD2 H 1 3.790 0.020 . 2 . . . A 6 PRO HD2 . 25704 1 68 . 1 1 6 6 PRO HD3 H 1 3.600 0.020 . 2 . . . A 6 PRO HD3 . 25704 1 69 . 1 1 6 6 PRO C C 13 171.660 0.400 . 1 . . . A 6 PRO C . 25704 1 70 . 1 1 6 6 PRO CA C 13 57.770 0.400 . 1 . . . A 6 PRO CA . 25704 1 71 . 1 1 6 6 PRO CB C 13 29.030 0.400 . 1 . . . A 6 PRO CB . 25704 1 72 . 1 1 6 6 PRO CG C 13 25.680 0.400 . 1 . . . A 6 PRO CG . 25704 1 73 . 1 1 6 6 PRO CD C 13 47.300 0.400 . 1 . . . A 6 PRO CD . 25704 1 74 . 1 1 7 7 LEU H H 1 6.700 0.020 . 1 . . . A 7 LEU H . 25704 1 75 . 1 1 7 7 LEU HA H 1 4.550 0.020 . 1 . . . A 7 LEU HA . 25704 1 76 . 1 1 7 7 LEU HB2 H 1 1.810 0.020 . 2 . . . A 7 LEU HB2 . 25704 1 77 . 1 1 7 7 LEU HB3 H 1 1.580 0.020 . 2 . . . A 7 LEU HB3 . 25704 1 78 . 1 1 7 7 LEU HG H 1 1.630 0.020 . 1 . . . A 7 LEU HG . 25704 1 79 . 1 1 7 7 LEU HD11 H 1 0.790 0.020 . 1 . . . A 7 LEU HD11 . 25704 1 80 . 1 1 7 7 LEU HD12 H 1 0.790 0.020 . 1 . . . A 7 LEU HD12 . 25704 1 81 . 1 1 7 7 LEU HD13 H 1 0.790 0.020 . 1 . . . A 7 LEU HD13 . 25704 1 82 . 1 1 7 7 LEU HD21 H 1 0.720 0.020 . 1 . . . A 7 LEU HD21 . 25704 1 83 . 1 1 7 7 LEU HD22 H 1 0.720 0.020 . 1 . . . A 7 LEU HD22 . 25704 1 84 . 1 1 7 7 LEU HD23 H 1 0.720 0.020 . 1 . . . A 7 LEU HD23 . 25704 1 85 . 1 1 7 7 LEU C C 13 170.700 0.400 . 1 . . . A 7 LEU C . 25704 1 86 . 1 1 7 7 LEU CA C 13 53.650 0.400 . 1 . . . A 7 LEU CA . 25704 1 87 . 1 1 7 7 LEU CB C 13 43.770 0.400 . 1 . . . A 7 LEU CB . 25704 1 88 . 1 1 7 7 LEU CG C 13 23.240 0.400 . 1 . . . A 7 LEU CG . 25704 1 89 . 1 1 7 7 LEU CD1 C 13 22.850 0.400 . 1 . . . A 7 LEU CD1 . 25704 1 90 . 1 1 7 7 LEU CD2 C 13 23.410 0.400 . 1 . . . A 7 LEU CD2 . 25704 1 91 . 1 1 7 7 LEU N N 15 118.170 0.400 . 1 . . . A 7 LEU N . 25704 1 92 . 1 1 8 8 ASP H H 1 8.960 0.020 . 1 . . . A 8 ASP H . 25704 1 93 . 1 1 8 8 ASP HA H 1 4.620 0.020 . 1 . . . A 8 ASP HA . 25704 1 94 . 1 1 8 8 ASP HB2 H 1 3.400 0.020 . 2 . . . A 8 ASP HB2 . 25704 1 95 . 1 1 8 8 ASP HB3 H 1 2.630 0.020 . 2 . . . A 8 ASP HB3 . 25704 1 96 . 1 1 8 8 ASP C C 13 170.810 0.400 . 1 . . . A 8 ASP C . 25704 1 97 . 1 1 8 8 ASP CA C 13 49.060 0.400 . 1 . . . A 8 ASP CA . 25704 1 98 . 1 1 8 8 ASP CB C 13 36.120 0.400 . 1 . . . A 8 ASP CB . 25704 1 99 . 1 1 8 8 ASP CG C 13 169.910 0.400 . 1 . . . A 8 ASP CG . 25704 1 100 . 1 1 8 8 ASP N N 15 117.880 0.400 . 1 . . . A 8 ASP N . 25704 1 101 . 1 1 9 9 SER H H 1 8.340 0.020 . 1 . . . A 9 SER H . 25704 1 102 . 1 1 9 9 SER HA H 1 3.760 0.020 . 1 . . . A 9 SER HA . 25704 1 103 . 1 1 9 9 SER HB2 H 1 3.360 0.020 . 2 . . . A 9 SER HB2 . 25704 1 104 . 1 1 9 9 SER HB3 H 1 3.090 0.020 . 2 . . . A 9 SER HB3 . 25704 1 105 . 1 1 9 9 SER HG H 1 4.910 0.020 . 1 . . . A 9 SER HG . 25704 1 106 . 1 1 9 9 SER C C 13 168.880 0.400 . 1 . . . A 9 SER C . 25704 1 107 . 1 1 9 9 SER CA C 13 59.940 0.400 . 1 . . . A 9 SER CA . 25704 1 108 . 1 1 9 9 SER CB C 13 60.530 0.400 . 1 . . . A 9 SER CB . 25704 1 109 . 1 1 9 9 SER N N 15 111.550 0.400 . 1 . . . A 9 SER N . 25704 1 110 . 1 1 10 10 PHE H H 1 8.870 0.020 . 1 . . . A 10 PHE H . 25704 1 111 . 1 1 10 10 PHE HA H 1 4.510 0.020 . 1 . . . A 10 PHE HA . 25704 1 112 . 1 1 10 10 PHE HB2 H 1 3.140 0.020 . 2 . . . A 10 PHE HB2 . 25704 1 113 . 1 1 10 10 PHE HB3 H 1 2.750 0.020 . 2 . . . A 10 PHE HB3 . 25704 1 114 . 1 1 10 10 PHE HD1 H 1 7.140 0.020 . 1 . . . A 10 PHE HD1 . 25704 1 115 . 1 1 10 10 PHE HD2 H 1 7.140 0.020 . 1 . . . A 10 PHE HD2 . 25704 1 116 . 1 1 10 10 PHE HE1 H 1 7.210 0.020 . 1 . . . A 10 PHE HE1 . 25704 1 117 . 1 1 10 10 PHE HE2 H 1 7.210 0.020 . 1 . . . A 10 PHE HE2 . 25704 1 118 . 1 1 10 10 PHE HZ H 1 7.150 0.020 . 1 . . . A 10 PHE HZ . 25704 1 119 . 1 1 10 10 PHE C C 13 170.450 0.400 . 1 . . . A 10 PHE C . 25704 1 120 . 1 1 10 10 PHE CA C 13 53.480 0.400 . 1 . . . A 10 PHE CA . 25704 1 121 . 1 1 10 10 PHE CB C 13 38.210 0.400 . 1 . . . A 10 PHE CB . 25704 1 122 . 1 1 10 10 PHE CG C 13 137.920 0.400 . 1 . . . A 10 PHE CG . 25704 1 123 . 1 1 10 10 PHE CD1 C 13 127.840 0.400 . 1 . . . A 10 PHE CD1 . 25704 1 124 . 1 1 10 10 PHE CD2 C 13 127.840 0.400 . 1 . . . A 10 PHE CD2 . 25704 1 125 . 1 1 10 10 PHE CE1 C 13 128.000 0.400 . 1 . . . A 10 PHE CE1 . 25704 1 126 . 1 1 10 10 PHE CE2 C 13 128.000 0.400 . 1 . . . A 10 PHE CE2 . 25704 1 127 . 1 1 10 10 PHE CZ C 13 126.120 0.400 . 1 . . . A 10 PHE CZ . 25704 1 128 . 1 1 10 10 PHE N N 15 112.500 0.400 . 1 . . . A 10 PHE N . 25704 1 129 . 1 1 11 11 GLY H H 1 7.240 0.020 . 1 . . . A 11 GLY H . 25704 1 130 . 1 1 11 11 GLY HA2 H 1 4.180 0.020 . 2 . . . A 11 GLY HA2 . 25704 1 131 . 1 1 11 11 GLY HA3 H 1 3.470 0.020 . 2 . . . A 11 GLY HA3 . 25704 1 132 . 1 1 11 11 GLY C C 13 168.060 0.400 . 1 . . . A 11 GLY C . 25704 1 133 . 1 1 11 11 GLY CA C 13 42.410 0.400 . 1 . . . A 11 GLY CA . 25704 1 134 . 1 1 11 11 GLY N N 15 104.020 0.400 . 1 . . . A 11 GLY N . 25704 1 135 . 1 1 12 12 LEU H H 1 8.660 0.020 . 1 . . . A 12 LEU H . 25704 1 136 . 1 1 12 12 LEU HA H 1 3.860 0.020 . 1 . . . A 12 LEU HA . 25704 1 137 . 1 1 12 12 LEU HB2 H 1 1.890 0.020 . 2 . . . A 12 LEU HB2 . 25704 1 138 . 1 1 12 12 LEU HB3 H 1 0.700 0.020 . 2 . . . A 12 LEU HB3 . 25704 1 139 . 1 1 12 12 LEU HG H 1 1.530 0.020 . 1 . . . A 12 LEU HG . 25704 1 140 . 1 1 12 12 LEU HD11 H 1 0.510 0.020 . 1 . . . A 12 LEU HD11 . 25704 1 141 . 1 1 12 12 LEU HD12 H 1 0.510 0.020 . 1 . . . A 12 LEU HD12 . 25704 1 142 . 1 1 12 12 LEU HD13 H 1 0.510 0.020 . 1 . . . A 12 LEU HD13 . 25704 1 143 . 1 1 12 12 LEU HD21 H 1 0.810 0.020 . 1 . . . A 12 LEU HD21 . 25704 1 144 . 1 1 12 12 LEU HD22 H 1 0.810 0.020 . 1 . . . A 12 LEU HD22 . 25704 1 145 . 1 1 12 12 LEU HD23 H 1 0.810 0.020 . 1 . . . A 12 LEU HD23 . 25704 1 146 . 1 1 12 12 LEU C C 13 171.980 0.400 . 1 . . . A 12 LEU C . 25704 1 147 . 1 1 12 12 LEU CA C 13 52.400 0.400 . 1 . . . A 12 LEU CA . 25704 1 148 . 1 1 12 12 LEU CB C 13 36.930 0.400 . 1 . . . A 12 LEU CB . 25704 1 149 . 1 1 12 12 LEU CG C 13 23.670 0.400 . 1 . . . A 12 LEU CG . 25704 1 150 . 1 1 12 12 LEU CD1 C 13 19.100 0.400 . 1 . . . A 12 LEU CD1 . 25704 1 151 . 1 1 12 12 LEU CD2 C 13 19.100 0.400 . 1 . . . A 12 LEU CD2 . 25704 1 152 . 1 1 12 12 LEU N N 15 124.050 0.400 . 1 . . . A 12 LEU N . 25704 1 153 . 1 1 13 13 ASN H H 1 9.640 0.020 . 1 . . . A 13 ASN H . 25704 1 154 . 1 1 13 13 ASN HA H 1 5.070 0.020 . 1 . . . A 13 ASN HA . 25704 1 155 . 1 1 13 13 ASN HB2 H 1 2.630 0.020 . 2 . . . A 13 ASN HB2 . 25704 1 156 . 1 1 13 13 ASN HB3 H 1 2.020 0.020 . 2 . . . A 13 ASN HB3 . 25704 1 157 . 1 1 13 13 ASN HD21 H 1 7.200 0.020 . 2 . . . A 13 ASN HD21 . 25704 1 158 . 1 1 13 13 ASN HD22 H 1 6.660 0.020 . 2 . . . A 13 ASN HD22 . 25704 1 159 . 1 1 13 13 ASN C C 13 172.810 0.400 . 1 . . . A 13 ASN C . 25704 1 160 . 1 1 13 13 ASN CA C 13 49.660 0.400 . 1 . . . A 13 ASN CA . 25704 1 161 . 1 1 13 13 ASN CB C 13 40.780 0.400 . 1 . . . A 13 ASN CB . 25704 1 162 . 1 1 13 13 ASN CG C 13 171.910 0.400 . 1 . . . A 13 ASN CG . 25704 1 163 . 1 1 13 13 ASN N N 15 118.620 0.400 . 1 . . . A 13 ASN N . 25704 1 164 . 1 1 13 13 ASN ND2 N 15 108.530 0.400 . 1 . . . A 13 ASN ND2 . 25704 1 165 . 1 1 14 14 PHE H H 1 6.860 0.020 . 1 . . . A 14 PHE H . 25704 1 166 . 1 1 14 14 PHE HA H 1 4.730 0.020 . 1 . . . A 14 PHE HA . 25704 1 167 . 1 1 14 14 PHE HB2 H 1 3.290 0.020 . 2 . . . A 14 PHE HB2 . 25704 1 168 . 1 1 14 14 PHE HB3 H 1 2.860 0.020 . 2 . . . A 14 PHE HB3 . 25704 1 169 . 1 1 14 14 PHE HD1 H 1 7.410 0.020 . 1 . . . A 14 PHE HD1 . 25704 1 170 . 1 1 14 14 PHE HD2 H 1 7.410 0.020 . 1 . . . A 14 PHE HD2 . 25704 1 171 . 1 1 14 14 PHE HE1 H 1 7.340 0.020 . 1 . . . A 14 PHE HE1 . 25704 1 172 . 1 1 14 14 PHE HE2 H 1 7.340 0.020 . 1 . . . A 14 PHE HE2 . 25704 1 173 . 1 1 14 14 PHE HZ H 1 7.290 0.020 . 1 . . . A 14 PHE HZ . 25704 1 174 . 1 1 14 14 PHE C C 13 167.230 0.400 . 1 . . . A 14 PHE C . 25704 1 175 . 1 1 14 14 PHE CA C 13 54.920 0.400 . 1 . . . A 14 PHE CA . 25704 1 176 . 1 1 14 14 PHE CB C 13 35.830 0.400 . 1 . . . A 14 PHE CB . 25704 1 177 . 1 1 14 14 PHE CG C 13 136.340 0.400 . 1 . . . A 14 PHE CG . 25704 1 178 . 1 1 14 14 PHE CD1 C 13 130.200 0.400 . 1 . . . A 14 PHE CD1 . 25704 1 179 . 1 1 14 14 PHE CD2 C 13 130.200 0.400 . 1 . . . A 14 PHE CD2 . 25704 1 180 . 1 1 14 14 PHE CE1 C 13 128.300 0.400 . 1 . . . A 14 PHE CE1 . 25704 1 181 . 1 1 14 14 PHE CE2 C 13 128.300 0.400 . 1 . . . A 14 PHE CE2 . 25704 1 182 . 1 1 14 14 PHE CZ C 13 126.650 0.400 . 1 . . . A 14 PHE CZ . 25704 1 183 . 1 1 14 14 PHE N N 15 117.930 0.400 . 1 . . . A 14 PHE N . 25704 1 184 . 1 1 15 15 PHE H H 1 6.630 0.020 . 1 . . . A 15 PHE H . 25704 1 185 . 1 1 15 15 PHE HA H 1 4.210 0.020 . 1 . . . A 15 PHE HA . 25704 1 186 . 1 1 15 15 PHE HB2 H 1 2.820 0.020 . 2 . . . A 15 PHE HB2 . 25704 1 187 . 1 1 15 15 PHE HB3 H 1 2.690 0.020 . 2 . . . A 15 PHE HB3 . 25704 1 188 . 1 1 15 15 PHE HD1 H 1 6.660 0.020 . 1 . . . A 15 PHE HD1 . 25704 1 189 . 1 1 15 15 PHE HD2 H 1 6.660 0.020 . 1 . . . A 15 PHE HD2 . 25704 1 190 . 1 1 15 15 PHE HE1 H 1 7.140 0.020 . 1 . . . A 15 PHE HE1 . 25704 1 191 . 1 1 15 15 PHE HE2 H 1 7.140 0.020 . 1 . . . A 15 PHE HE2 . 25704 1 192 . 1 1 15 15 PHE HZ H 1 7.200 0.020 . 1 . . . A 15 PHE HZ . 25704 1 193 . 1 1 15 15 PHE C C 13 174.450 0.400 . 1 . . . A 15 PHE C . 25704 1 194 . 1 1 15 15 PHE CA C 13 55.490 0.400 . 1 . . . A 15 PHE CA . 25704 1 195 . 1 1 15 15 PHE CB C 13 37.910 0.400 . 1 . . . A 15 PHE CB . 25704 1 196 . 1 1 15 15 PHE CG C 13 138.440 0.400 . 1 . . . A 15 PHE CG . 25704 1 197 . 1 1 15 15 PHE CD1 C 13 129.870 0.400 . 1 . . . A 15 PHE CD1 . 25704 1 198 . 1 1 15 15 PHE CD2 C 13 129.870 0.400 . 1 . . . A 15 PHE CD2 . 25704 1 199 . 1 1 15 15 PHE CE1 C 13 129.050 0.400 . 1 . . . A 15 PHE CE1 . 25704 1 200 . 1 1 15 15 PHE CE2 C 13 129.050 0.400 . 1 . . . A 15 PHE CE2 . 25704 1 201 . 1 1 15 15 PHE CZ C 13 125.870 0.400 . 1 . . . A 15 PHE CZ . 25704 1 202 . 1 1 15 15 PHE N N 15 118.710 0.400 . 1 . . . A 15 PHE N . 25704 1 stop_ save_